Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Abstract

We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW) method. Two generalized gradient approximations (GGA and GGA + U) were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (C ij ) and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM) in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

“…Recently, Yaroub Al‐Douri et al have predicted the half‐metallic behaviors for many new full‐Heusler and proved the useful of these compounds in high performance technological applications [4–10]. Besides the full‐ and HH alloys, many others materials have also been found to be half‐metallic such as quaternary Heusler alloys [11–14] and double perovskite [15]. The particularity of these materials is the development of structural distortion at low temperature and under the pressure effect, in addition to their very high Curie temperature.…”

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

“…By using the first-principle calculations, many recent studies regarding quaternary Heusler alloys have confirmed that these compounds exhibit HMF s behaviors with high spin polarizations and high Curie temperature T C , confirming their applications in spintronics devices [4][5][6][7][8][9][10][11][12][13].…”

“…By using the first‐principle calculations, many recent studies regarding quaternary Heusler alloys have confirmed that these compounds exhibit HMF s behaviors with high spin polarizations and high Curie temperature T C , confirming their applications in spintronics devices [4‐13]. The study of the electronic structures of CoRhMnZ (ZAl, Ga, Ge, and Si) compounds revealed that CoRhMnGe and CoRhMnSi show a HMF and their total magnetic moments follows the Slater–Pauling rule, which indicates the half metallicity and high spin polarization for both compounds [6].…”

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

“…[55][56][57][58][59][60] Half-metallic QHAs have also been proposed for their promising electronic, magnetic, and thermoelectric properties due to their high power factors. [55][56][57][58][59][60][61][62][63] In the search for new thermoelectric materials, firstprinciples calculations can play a complementary role in both predicting new materials properties, as well as providing a theoretical basis for observed phenomena. [64] Benefits of firstprinciples exploratory research has been illustrated for some half-Heusler thermoelectrics.…”